CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11751 (9458)

Formula C₁₉H₁₇F₂N₃O₅

MW 405.36

InChIKey WCWSTNLSLKSJPK-QWOVJGMINA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 29

Number_Rings 4

Number_Bonds 49

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 0.13

logP 1.2915

PSA 100.87

MR 99.6697

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -225.98352

PM7_Total_Energy_ev -5528.99723

PM7_Electronic_Energy_ev -40877.58009

PM7_Dipole_Debye 9.08419

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.123

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 376.58

PM7_COSMO_Volue_cubic_ang 429.35

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 9.123

PM7_Energy_Gap_ev 8.015

PM7_Global_Hardness_ev 4.0075

PM7_Global_Softness_ev 0.2495321272613849

PM7_Chemical_Potential_ev -5.1155

PM7_Electronigativity_ev 5.1155

PM7_Back_Donation_Energy_ev -1.001875

PM7_Electrophilicity_ev 3.2649208047411102

OPENEYE_Name (3~{R},6~{S})-~{N}-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.0^{3,7}]trideca-9,12-diene-12-carboxamide

SMILES c1cc(cc(c1CNC(=O)c2cn3c(c(c2=O)O)C(=O)N4C(COC4C3)C)F)F

Canonical_SMILES Fc1ccc(c(c1)F)CNC(=O)c1cn2C[C@H]3OC[C@@H](N3C(=O)c2c(c1=O)O)C

InChI 1/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/f/h22H

InChI_3D 1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1

AuxInfo 1/1/N:18,1,2,3,19,7,14,15,16,4,5,8,6,17,9,11,10,13,12,28,29,22,20,21,23,27,25,24,26/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNOOOOOFFHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;d7;;d9;s8s10;s9;s8;;;s15;s14;s16;s4;s7s9s14;s12s16s17;s13s19;d11;d12;d13;s15s17;s10;s5;s6;s1;s2;s3;s7;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s22;s27;/rC:-3.4508,3.0238,0;-4.3155,3.5262,0;-5.1913,2.0283,0;-3.4564,2.0187,0;-5.1858,3.0335,0;-4.3267,1.5158,0;.8772,1.5129,0;.0051,1.0096,0;1.744,-.0048,0;.8671,-.5065,0;;2.6071,-.5099,0;-.8596,1.5119,0;2.6189,1.5014,0;5.0282,.4889,0;4.4389,-.3208,0;3.4876,.9907,0;4.0315,-1.234,0;-2.5917,1.5164,0;1.7499,1.0008,0;3.4868,-.0107,0;-1.7269,1.0141,0;-.8685,-.4956,0;2.6004,-1.5099,0;-.857,2.5119,0;4.4402,1.2993,0;.8626,-1.5065,0;-6.0483,3.5396,0;-4.3323,.5158,0;-3.0167,3.2721,0;-4.3127,4.0262,0;-5.6265,1.782,0;.879,2.0129,0;2.2988,1.8855,0;2.9424,1.8826,0;5.4,.8232,0;5.3995,.1541,0;4.8717,-.5711,0;3.0535,.7426,0;4.4881,-1.4378,0;3.8278,-1.6907,0;3.5749,-1.0303,0;-2.3405,1.9487,0;-2.8428,1.084,0;-1.7283,.5141,0;1.2945,-1.7584,0;

Duplicates DB11751

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11751.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11751.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11751.sdf

Formula	C₁₉H₁₇F₂N₃O₅
MW	405.36
InChIKey	WCWSTNLSLKSJPK-QWOVJGMINA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	29
Number_Rings	4
Number_Bonds	49
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	0.13
logP	1.2915
PSA	100.87
MR	99.6697
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-225.98352
PM7_Total_Energy_ev	-5528.99723
PM7_Electronic_Energy_ev	-40877.58009
PM7_Dipole_Debye	9.08419
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.123
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	376.58
PM7_COSMO_Volue_cubic_ang	429.35
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	9.123
PM7_Energy_Gap_ev	8.015
PM7_Global_Hardness_ev	4.0075
PM7_Global_Softness_ev	0.2495321272613849
PM7_Chemical_Potential_ev	-5.1155
PM7_Electronigativity_ev	5.1155
PM7_Back_Donation_Energy_ev	-1.001875
PM7_Electrophilicity_ev	3.2649208047411102
OPENEYE_Name	(3~{R},6~{S})-~{N}-[(2,4-difluorophenyl)methyl]-10-hydroxy-6-methyl-8,11-dioxo-4-oxa-1,7-diazatricyclo[7.4.0.0^{3,7}]trideca-9,12-diene-12-carboxamide
SMILES	c1cc(cc(c1CNC(=O)c2cn3c(c(c2=O)O)C(=O)N4C(COC4C3)C)F)F
Canonical_SMILES	Fc1ccc(c(c1)F)CNC(=O)c1cn2C[C@H]3OC[C@@H](N3C(=O)c2c(c1=O)O)C
InChI	1/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/f/h22H
InChI_3D	1S/C19H17F2N3O5/c1-9-8-29-14-7-23-6-12(16(25)17(26)15(23)19(28)24(9)14)18(27)22-5-10-2-3-11(20)4-13(10)21/h2-4,6,9,14,26H,5,7-8H2,1H3,(H,22,27)/t9-,14+/m0/s1
AuxInfo	1/1/N:18,1,2,3,19,7,14,15,16,4,5,8,6,17,9,11,10,13,12,28,29,22,20,21,23,27,25,24,26/F:m/rA:46cCCCCCCCCCCCCCCCCCCCNNNOOOOOFFHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;;d7;;d9;s8s10;s9;s8;;;s15;s14;s16;s4;s7s9s14;s12s16s17;s13s19;d11;d12;d13;s15s17;s10;s5;s6;s1;s2;s3;s7;s14;s14;s15;s15;s16;s17;s18;s18;s18;s19;s19;s22;s27;/rC:-3.4508,3.0238,0;-4.3155,3.5262,0;-5.1913,2.0283,0;-3.4564,2.0187,0;-5.1858,3.0335,0;-4.3267,1.5158,0;.8772,1.5129,0;.0051,1.0096,0;1.744,-.0048,0;.8671,-.5065,0;;2.6071,-.5099,0;-.8596,1.5119,0;2.6189,1.5014,0;5.0282,.4889,0;4.4389,-.3208,0;3.4876,.9907,0;4.0315,-1.234,0;-2.5917,1.5164,0;1.7499,1.0008,0;3.4868,-.0107,0;-1.7269,1.0141,0;-.8685,-.4956,0;2.6004,-1.5099,0;-.857,2.5119,0;4.4402,1.2993,0;.8626,-1.5065,0;-6.0483,3.5396,0;-4.3323,.5158,0;-3.0167,3.2721,0;-4.3127,4.0262,0;-5.6265,1.782,0;.879,2.0129,0;2.2988,1.8855,0;2.9424,1.8826,0;5.4,.8232,0;5.3995,.1541,0;4.8717,-.5711,0;3.0535,.7426,0;4.4881,-1.4378,0;3.8278,-1.6907,0;3.5749,-1.0303,0;-2.3405,1.9487,0;-2.8428,1.084,0;-1.7283,.5141,0;1.2945,-1.7584,0;
Duplicates	DB11751
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11751.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11751.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011750-0000011999/DB11751.sdf